Crystallography Open Database

Information card for entry 1555262

Preview

Coordinates	1555262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28.9 O8
Calculated formula	C14 O8
SMILES	C1C2(CC3(CC(C2)(CC1(C3)C(=O)O)C(=O)O)C(=O)O)C(=O)O
Title of publication	Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights
Authors of publication	Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I.
Journal of publication	Chemical Science
Year of publication	2019
Journal volume	10
Journal issue	43
Pages of publication	9988
a	7.3713 ± 0.0011 Å
b	22.951 ± 0.004 Å
c	23.585 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3990.1 ± 1.1 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	3
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.1034
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.183
Weighted residual factors for all reflections included in the refinement	0.2143
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238432 (current)	2019-11-24	cif/ Adding structures of 1555259, 1555260, 1555261, 1555262, 1555263, 1555264, 1555265, 1555266, 1555267, 1555268, 1555269, 1555270, 1555271, 1555272, 1555273, 1555274, 1555275 via cif-deposit CGI script.	1555262.cif